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81791-31-3 molecular structure
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5-(4-methoxyphenyl)-2,2-dimethyloxolan-3-one

ChemBase ID: 187352
Molecular Formular: C13H16O3
Molecular Mass: 220.26434
Monoisotopic Mass: 220.10994437
SMILES and InChIs

SMILES:
O1C(C(=O)CC1c1ccc(cc1)OC)(C)C
Canonical SMILES:
COc1ccc(cc1)C1CC(=O)C(O1)(C)C
InChI:
InChI=1S/C13H16O3/c1-13(2)12(14)8-11(16-13)9-4-6-10(15-3)7-5-9/h4-7,11H,8H2,1-3H3
InChIKey:
AAJJPLKUORUBGJ-UHFFFAOYSA-N

Cite this record

CBID:187352 http://www.chembase.cn/molecule-187352.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-methoxyphenyl)-2,2-dimethyloxolan-3-one
IUPAC Traditional name
5-(4-methoxyphenyl)-2,2-dimethyloxolan-3-one
Synonyms
5-(4-methoxyphenyl)-2,2-dimethyldihydrofuran-3(2H)-one
CAS Number
81791-31-3
MDL Number
MFCD00455574
PubChem SID
164243262
PubChem CID
3718746

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3718746 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.132215  H Acceptors
H Donor LogD (pH = 5.5) 2.498599 
LogD (pH = 7.4) 2.498599  Log P 2.498599 
Molar Refractivity 60.7417 cm3 Polarizability 23.924978 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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